2-[1-[3-[2-(4-fluorophenyl)ethyl]-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carbonyl]piperidin-4-yl]acetic acid

C26H27F4N3O5S — CID 118010523

IUPAC2-[1-[3-[2-(4-fluorophenyl)ethyl]-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carbonyl]piperidin-4-yl]acetic acid
SMILESCc1c(C(=O)N2CCC(CC(=O)O)CC2)sc2c1c(=O)n(CCc1ccc(F)cc1)c(=O)n2CCC(F)(F)F
InChIInChI=1S/C26H27F4N3O5S/c1-15-20-22(36)32(12-8-16-2-4-18(27)5-3-16)25(38)33(13-9-26(28,29)30)24(20)39-21(15)23(37)31-10-6-17(7-11-31)14-19(34)35/h2-5,17H,6-14H2,1H3,(H,34,35)
InChIKeyCOWUFAYRZHBXJT-UHFFFAOYSA-N
MW569.58 g/mol
LogP4.19
Rot. Bonds8

About 2-[1-[3-[2-(4-fluorophenyl)ethyl]-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carbonyl]piperidin-4-yl]acetic acid

2-[1-[3-[2-(4-fluorophenyl)ethyl]-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carbonyl]piperidin-4-yl]acetic acid (PubChem CID 118010523) has the molecular formula C26H27F4N3O5S and a molecular weight of 569.58 g/mol. Its IUPAC name is 2-[1-[3-[2-(4-fluorophenyl)ethyl]-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carbonyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[3-[2-(4-fluorophenyl)ethyl]-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carbonyl]piperidin-4-yl]acetic acid
PubChem CID118010523
Molecular FormulaC26H27F4N3O5S
Molecular Weight569.58 g/mol
Exact Mass569.16
IUPAC Name2-[1-[3-[2-(4-fluorophenyl)ethyl]-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carbonyl]piperidin-4-yl]acetic acid
SMILESCc1c(C(=O)N2CCC(CC(=O)O)CC2)sc2c1c(=O)n(CCc1ccc(F)cc1)c(=O)n2CCC(F)(F)F
InChIInChI=1S/C26H27F4N3O5S/c1-15-20-22(36)32(12-8-16-2-4-18(27)5-3-16)25(38)33(13-9-26(28,29)30)24(20)39-21(15)23(37)31-10-6-17(7-11-31)14-19(34)35/h2-5,17H,6-14H2,1H3,(H,34,35)
InChIKeyCOWUFAYRZHBXJT-UHFFFAOYSA-N
XLogP4.19
TPSA101.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.58
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[1-[3-[2-(4-fluorophenyl)ethyl]-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carbonyl]piperidin-4-yl]acetic acid with MolForge

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Related Compounds

[1-[3-[2-(4-chlorophenyl)ethyl]-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carbonyl]piperidin-4-yl] acetate
CID 118016334
2-[1-[3-(2-fluoro-2-phenylethyl)-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carbonyl]piperidin-4-yl]acetate
CID 154443518
5-methyl-6-(3-oxopiperazine-1-carbonyl)-3-(2-phenylethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione
CID 118016393
1-(4,4-difluorobut-3-enyl)-6-(4-hydroxypiperidine-1-carbonyl)-5-methyl-3-(2-pyridin-3-ylethyl)thieno[2,3-d]pyrimidine-2,4-dione
CID 118010576
2-[1-[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carbonyl]piperidin-4-yl]acetic acid
CID 119178283
5-methyl-3-(2-phenylethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione
CID 155537122
N,N-diethyl-1-[2-(4-fluoroanilino)-2-oxoethyl]-5-methyl-2,4-dioxo-3-(2-phenylethyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 4219762
ethane;2-[6-ethoxycarbonyl-5-methyl-2,4-dioxo-1-(2-phenylethyl)thieno[2,3-d]pyrimidin-3-yl]acetic acid;hydrate
CID 145320071
5-methyl-6-(3-oxopiperazine-1-carbonyl)-3-propyl-1-[2-(trifluoromethoxy)ethyl]thieno[2,3-d]pyrimidine-2,4-dione
CID 118010649
2-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]acetic acid
CID 78980342
N,N-diethyl-5-methyl-1-[(4-methylphenyl)methyl]-2,4-dioxo-3-(2-phenylethyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 5067840
ethyl 3-(3-amino-3-hydroxypropyl)-5-methyl-2,4-dioxo-1-(2-phenylethyl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 134570047

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-[2-(4-fluorophenyl)ethyl]-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carbonyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-[3-[2-(4-fluorophenyl)ethyl]-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carbonyl]piperidin-4-yl]acetic acid (CID 118010523) is 2-[1-[3-[2-(4-fluorophenyl)ethyl]-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carbonyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[3-[2-(4-fluorophenyl)ethyl]-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carbonyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[3-[2-(4-fluorophenyl)ethyl]-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carbonyl]piperidin-4-yl]acetic acid is Cc1c(C(=O)N2CCC(CC(=O)O)CC2)sc2c1c(=O)n(CCc1ccc(F)cc1)c(=O)n2CCC(F)(F)F.
What is the InChIKey of 2-[1-[3-[2-(4-fluorophenyl)ethyl]-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carbonyl]piperidin-4-yl]acetic acid?
The InChIKey is COWUFAYRZHBXJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F4N3O5S/c1-15-20-22(36)32(12-8-16-2-4-18(27)5-3-16)25(38)33(13-9-26(28,29)30)24(20)39-21(15)23(37)31-10-6-17(7-11-31)14-19(34)35/h2-5,17H,6-14H2,1H3,(H,34,35).
What are the key properties of 2-[1-[3-[2-(4-fluorophenyl)ethyl]-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carbonyl]piperidin-4-yl]acetic acid?
2-[1-[3-[2-(4-fluorophenyl)ethyl]-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carbonyl]piperidin-4-yl]acetic acid has a molecular weight of 569.58 g/mol, XLogP of 4.19, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-[2-(4-fluorophenyl)ethyl]-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carbonyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 118010523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).